GENERAL INFO

Title: 000218726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14ClNO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1434.46396398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7986 0.3327 -0.1952 3.8181

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8633 -143.6469 -148.2221 -0.4777 3.8265 -0.8269

JOB |

Energies

Energy Value Units
SCF Done: -1434.46381461 Eh
Zero-point correction 0.284312 Eh
Thermal correction to Energy 0.304049 Eh
Thermal correction to Enthalpy 0.304993 Eh
Thermal correction to Gibbs Free Energy 0.233080 Eh
Sum of electronic and zero-point Energies -1434.179503 Eh
Sum of electronic and thermal Energies -1434.159766 Eh
Sum of electronic and thermal Enthalpies -1434.158822 Eh
Sum of electronic and thermal Free Energies -1434.230734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8170 -0.0112 0.0816 3.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0817 -143.4705 -148.4396 -1.4857 2.8910 0.4742

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